1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C27H31BrF2N6O2 — CID 118128479

About 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 118128479) has the molecular formula C27H31BrF2N6O2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 118128479
• Molecular Formula: C27H31BrF2N6O2
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.17
• IUPAC Name: 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCCN3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H31BrF2N6O2/c1-38-13-12-35-15-19(17-9-10-20(29)21(30)14-17)23(16-35)32-27(37)33-26-24(28)25(22-8-5-11-31-22)34-36(26)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,19,22-23,31H,5,8,11-13,15-16H2,1H3,(H2,32,33,37)/t19-,22?,23+/m0/s1
• InChIKey: VYUQDPZORFXZRG-IQWVOLIVSA-N
• XLogP: 4.57
• TPSA: 83.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 118128479) is 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Br)c(C3CCCN3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is VYUQDPZORFXZRG-IQWVOLIVSA-N. The full InChI is InChI=1S/C27H31BrF2N6O2/c1-38-13-12-35-15-19(17-9-10-20(29)21(30)14-17)23(16-35)32-27(37)33-26-24(28)25(22-8-5-11-31-22)34-36(26)18-6-3-2-4-7-18/h2-4,6-7,9-10,14,19,22-23,31H,5,8,11-13,15-16H2,1H3,(H2,32,33,37)/t19-,22?,23+/m0/s1.

What are the key properties of 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 589.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-1-phenyl-3-pyrrolidin-2-ylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).